Compound Detail

CHEMBL416974

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CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccc(OC(=O)N(C)C)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL416974
Phase	Preclinical
Structure Type	MOL
InChI Key	JNWQHLUYBJFULU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

412.5

MW (Da)

3.94

ALogP

HBA

HBD

59.1

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 7.38

Kd 1 meas. best 7.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Muscarinic acetylcholine receptor M2 CHEMBL309	Ki	7.38	7.38	42.0	1
Muscarinic acetylcholine receptor M2 CHEMBL211	Kd	7.1	7.1	79.4	1
Muscarinic acetylcholine receptor M1 CHEMBL2672	Ki	6.82	6.82	150.0	1
Cholinesterase CHEMBL1914	Ki	5.89	5.89	1300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Muscarinic acetylcholine receptor M2	Ki	=	42.0	nM	7.38	Binding affinity was determined from the inhibition of contraction of guinea pig...	2738887
Muscarinic acetylcholine receptor M2	Kd	=	79.43	nM	7.1	Antimuscarinic activity on the acetylcholine-induced inhibition of contraction o...	2738887
Muscarinic acetylcholine receptor M1	Ki	=	150.0	nM	6.82	Inhibition of [3H]NMS binding to cerebral cortex membranes which contain predomi...	2738887
Cholinesterase	Ki	=	1300.0	nM	5.89	Inhibition of anticholinesterase activity by their ability to inactivate human s...	2738887

PubMed	DOI	Target Context	# Activities
2738887	10.1021/jm00127a020	Muscarinic acetylcholine receptor M2	3
2738887	10.1021/jm00127a020	Cholinesterase	2
2738887	10.1021/jm00127a020	Muscarinic acetylcholine receptor M1	1

Data from ChEMBL 36 via Core Engine